MMsINC Database Search


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MMsINC code: MMs02519636

Type: Neutral
Formula: C₂₃H₂₅NO

SMILES:

O1C(NCC)(c2c3c(cccc3ccc2)C1(C)C)c1cc(ccc1)C

InChI:

InChI=1/C23H25NO/c1-5-24-23(18-12-6-9-16(2)15-18)20-14-8-11-17-10-7-13-19(21(17)20)22(3,4)25-23/h6-15,24H,5H2,1-4H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.91 kcal/mol

Physical Properties
Molecular Weight: 331.459 g/mol	logS: -6.54771	SlogP: 5.84712	Reactive groups: 0

Topological Properties
Globularity: 0.391727	Sterimol/B1: 2.09547	Sterimol/B2: 3.17925	Sterimol/B3: 7.05827
Sterimol/B4: 8.57588	Sterimol/L: 13.8137

Surface and Volume Properties
Accessible surface: 566.025	Positive charged surface: 349.534	Negative charged surface: 209.542	Volume: 344.875
Hydrophobic surface: 504.194	Hydrophilic surface: 61.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.