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MMsINC code: MMs01910479

Type: Neutral
Formula: C₂₂H₂₉NO

SMILES:

OC1(CC(N(C)C(C1C)c1ccccc1)c1ccccc1)CCC

InChI:

InChI=1/C22H29NO/c1-4-15-22(24)16-20(18-11-7-5-8-12-18)23(3)21(17(22)2)19-13-9-6-10-14-19/h5-14,17,20-21,24H,4,15-16H2,1-3H3/t17-,20+,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.28 kcal/mol

Physical Properties
Molecular Weight: 323.48 g/mol	logS: -4.62004	SlogP: 5.1628	Reactive groups: 0

Topological Properties
Globularity: 0.194286	Sterimol/B1: 2.44321	Sterimol/B2: 3.27477	Sterimol/B3: 4.2873
Sterimol/B4: 10.8	Sterimol/L: 14.4448

Surface and Volume Properties
Accessible surface: 581.894	Positive charged surface: 382.643	Negative charged surface: 199.251	Volume: 347.5
Hydrophobic surface: 515.197	Hydrophilic surface: 66.697

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

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Ions/Tautomers related molecules

MMs01910480
IBS-ZINC04992026