MMsINC Database Search


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MMsINC code: MMs02640831

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(NC1CCCCCC1)c1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C18H23N3O/c1-12-13(2)20-17-11-14(9-10-16(17)19-12)18(22)21-15-7-5-3-4-6-8-15/h9-11,15H,3-8H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.598 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.44335	SlogP: 3.69924	Reactive groups: 0

Topological Properties
Globularity: 0.0302959	Sterimol/B1: 3.16342	Sterimol/B2: 3.44457	Sterimol/B3: 3.70924
Sterimol/B4: 5.00023	Sterimol/L: 17.7526

Surface and Volume Properties
Accessible surface: 561.63	Positive charged surface: 382.795	Negative charged surface: 178.836	Volume: 302.125
Hydrophobic surface: 491.393	Hydrophilic surface: 70.237

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: no related molecules available.