MMsINC Database Search


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MMsINC code: MMs00913884

Type: Neutral
Formula: C₂₄H₃₀N₂O

SMILES:

OC(CNc1ccc(cc1C)C)Cn1c2CCCCc2c2cc(ccc12)C

InChI:

InChI=1/C24H30N2O/c1-16-8-10-22(18(3)12-16)25-14-19(27)15-26-23-7-5-4-6-20(23)21-13-17(2)9-11-24(21)26/h8-13,19,25,27H,4-7,14-15H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4992 kcal/mol

Physical Properties
Molecular Weight: 362.517 g/mol	logS: -5.15417	SlogP: 5.1847	Reactive groups: 0

Topological Properties
Globularity: 0.0722312	Sterimol/B1: 3.27994	Sterimol/B2: 5.35849	Sterimol/B3: 5.77883
Sterimol/B4: 6.34816	Sterimol/L: 18.5511

Surface and Volume Properties
Accessible surface: 670.275	Positive charged surface: 458.399	Negative charged surface: 206.868	Volume: 384.125
Hydrophobic surface: 632.439	Hydrophilic surface: 37.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

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Ions/Tautomers related molecules: no related molecules available.