MMsINC Database Search


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MMsINC code: MMs00318674

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCCC1)c1cccnc1NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8287 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.65635	SlogP: 2.97217	Reactive groups: 0

Topological Properties
Globularity: 0.0624838	Sterimol/B1: 3.45665	Sterimol/B2: 3.96038	Sterimol/B3: 4.04358
Sterimol/B4: 6.41606	Sterimol/L: 17.1381

Surface and Volume Properties
Accessible surface: 577.956	Positive charged surface: 406.801	Negative charged surface: 171.155	Volume: 303.625
Hydrophobic surface: 525.178	Hydrophilic surface: 52.778

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.