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MMsINC code: MMs01052631

Type: Neutral
Formula: C₂₁H₃₃N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)N1CCC(CC1)CN1CCCCCC1

InChI:

InChI=1/C21H33N3O/c1-2-18-7-9-20(10-8-18)22-21(25)24-15-11-19(12-16-24)17-23-13-5-3-4-6-14-23/h7-10,19H,2-6,11-17H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1746 kcal/mol

Physical Properties
Molecular Weight: 343.515 g/mol	logS: -3.79386	SlogP: 4.36887	Reactive groups: 0

Topological Properties
Globularity: 0.0460218	Sterimol/B1: 3.45989	Sterimol/B2: 3.79038	Sterimol/B3: 4.47825
Sterimol/B4: 6.00966	Sterimol/L: 19.7722

Surface and Volume Properties
Accessible surface: 648.187	Positive charged surface: 494.603	Negative charged surface: 153.584	Volume: 364.875
Hydrophobic surface: 590.17	Hydrophilic surface: 58.017

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

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

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Ions/Tautomers related molecules

MMs01052632
CHEMDIV-ZINC06877337