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MMsINC code: MMs01052653

Type: Neutral
Formula: C₂₀H₃₁N₃O

SMILES:

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

InChI:

InChI=1/C20H31N3O/c1-17-6-8-19(9-7-17)21-20(24)23-14-10-18(11-15-23)16-22-12-4-2-3-5-13-22/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)=59.1684 kcal/mol

Physical Properties
Molecular Weight: 329.488 g/mol	logS: -3.27864	SlogP: 4.11492	Reactive groups: 0

Topological Properties
Globularity: 0.05246	Sterimol/B1: 3.56667	Sterimol/B2: 3.66468	Sterimol/B3: 4.35557
Sterimol/B4: 5.96611	Sterimol/L: 18.4921

Surface and Volume Properties
Accessible surface: 615.473	Positive charged surface: 463.467	Negative charged surface: 152.006	Volume: 349.25
Hydrophobic surface: 582.75	Hydrophilic surface: 32.723

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

MMs01052654
CHEMDIV-ZINC06877348