MMsINC Database Search


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MMsINC code: MMs01159114

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCC)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O/c1-3-13-21-20(24)19-14-18(16-7-5-4-6-8-16)22-23(19)17-11-9-15(2)10-12-17/h4-12,14H,3,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5196 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.23592	SlogP: 3.98752	Reactive groups: 0

Topological Properties
Globularity: 0.0314427	Sterimol/B1: 2.57081	Sterimol/B2: 2.83409	Sterimol/B3: 3.01053
Sterimol/B4: 12.4192	Sterimol/L: 15.0585

Surface and Volume Properties
Accessible surface: 622.963	Positive charged surface: 375.816	Negative charged surface: 247.147	Volume: 329.375
Hydrophobic surface: 549.878	Hydrophilic surface: 73.085

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: no related molecules available.