MMsINC Database Search


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MMsINC code: MMs01260053

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)CCc1ncccc1)c1ccccc1

InChI:

InChI=1/C18H21N3O/c22-18(16-6-2-1-3-7-16)21-14-12-20(13-15-21)11-9-17-8-4-5-10-19-17/h1-8,10H,9,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3811 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.1959	SlogP: 2.08207	Reactive groups: 0

Topological Properties
Globularity: 0.0759501	Sterimol/B1: 2.35181	Sterimol/B2: 3.67307	Sterimol/B3: 4.05525
Sterimol/B4: 6.85862	Sterimol/L: 17.108

Surface and Volume Properties
Accessible surface: 569.657	Positive charged surface: 393.4	Negative charged surface: 176.258	Volume: 299.625
Hydrophobic surface: 527.115	Hydrophilic surface: 42.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01260054
ENAMINE-ZINC02627775