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MMsINC code: MMs01052241

Type: Neutral
Formula: C₂₀H₃₁N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)N1CCC(CC1)CN1CCCCC1

InChI:

InChI=1/C20H31N3O/c1-2-17-6-8-19(9-7-17)21-20(24)23-14-10-18(11-15-23)16-22-12-4-3-5-13-22/h6-9,18H,2-5,10-16H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9291 kcal/mol

Physical Properties
Molecular Weight: 329.488 g/mol	logS: -3.59209	SlogP: 3.97877	Reactive groups: 0

Topological Properties
Globularity: 0.0399365	Sterimol/B1: 3.17067	Sterimol/B2: 3.28869	Sterimol/B3: 4.39806
Sterimol/B4: 5.64478	Sterimol/L: 20.2169

Surface and Volume Properties
Accessible surface: 632.612	Positive charged surface: 488.431	Negative charged surface: 144.181	Volume: 351.875
Hydrophobic surface: 575.948	Hydrophilic surface: 56.664

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

MMs01052242
CHEMDIV-ZINC06877142