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NCID-ZINC04783088

MMsINC code: MMs02405550

Type: Neutral
Formula: C₂₄H₃₃NO₂

SMILES:

Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1CN1CCCCC1)C

InChI:

InChI=1/C24H33NO2/c1-24-10-9-18-19(21(24)7-8-23(24)27)6-5-16-14-22(26)17(13-20(16)18)15-25-11-3-2-4-12-25/h13-14,18-19,21,26H,2-12,15H2,1H3/t18-,19+,21-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.807 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.533 g/mol	logS: -4.73818	SlogP: 5.06967	Reactive groups: 0

Topological Properties
Globularity: 0.0824476	Sterimol/B1: 2.52673	Sterimol/B2: 3.04448	Sterimol/B3: 4.90271
Sterimol/B4: 7.22169	Sterimol/L: 17.0822

Surface and Volume Properties
Accessible surface: 621.856	Positive charged surface: 466.289	Negative charged surface: 155.567	Volume: 377.125
Hydrophobic surface: 522.331	Hydrophilic surface: 99.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02405551
NCID-ZINC04783088