MMsINC Database Search


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MMsINC code: MMs00088814

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(Nc1c2CCCc2nc2c1cccc2)CN1CCCC1

InChI:

InChI=1/C18H21N3O/c22-17(12-21-10-3-4-11-21)20-18-13-6-1-2-8-15(13)19-16-9-5-7-14(16)18/h1-2,6,8H,3-5,7,9-12H2,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.43 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.19937	SlogP: 2.75774	Reactive groups: 0

Topological Properties
Globularity: 0.0778163	Sterimol/B1: 2.5094	Sterimol/B2: 3.35416	Sterimol/B3: 3.85045
Sterimol/B4: 9.50094	Sterimol/L: 14.8253

Surface and Volume Properties
Accessible surface: 549.162	Positive charged surface: 394.726	Negative charged surface: 150.555	Volume: 297.75
Hydrophobic surface: 492.627	Hydrophilic surface: 56.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00088815
ASINEX-ZINC00191230