MMsINC Database Search


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MMsINC code: MMs01066836

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(NC1CCCCCCC1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C18H23N3O/c22-18(19-15-11-7-2-1-3-8-12-15)17-13-16(20-21-17)14-9-5-4-6-10-14/h4-6,9-10,13,15H,1-3,7-8,11-12H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4508 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -5.01673	SlogP: 3.9194	Reactive groups: 0

Topological Properties
Globularity: 0.0457746	Sterimol/B1: 3.46229	Sterimol/B2: 3.48591	Sterimol/B3: 4.20626
Sterimol/B4: 4.42204	Sterimol/L: 17.7951

Surface and Volume Properties
Accessible surface: 564.25	Positive charged surface: 352.9	Negative charged surface: 211.35	Volume: 301.875
Hydrophobic surface: 464.37	Hydrophilic surface: 99.88

Pharmacophoric Properties
Hydrogen bond donors: 3	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.