MMsINC Database Search


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MMsINC code: MMs00784016

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)CCc1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.417 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.04298	SlogP: 2.08207	Reactive groups: 0

Topological Properties
Globularity: 0.0581441	Sterimol/B1: 3.0533	Sterimol/B2: 3.41795	Sterimol/B3: 3.88781
Sterimol/B4: 5.70916	Sterimol/L: 17.219

Surface and Volume Properties
Accessible surface: 560.252	Positive charged surface: 390.436	Negative charged surface: 169.816	Volume: 300.375
Hydrophobic surface: 509.627	Hydrophilic surface: 50.625

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

MMs00784017
CHEMBRIDGE-ZINC04750594