MMsINC Database Search


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MMsINC code: MMs00403131

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C1N(CCC)C(c2c1[nH]nc2C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H23N3O/c1-5-10-21-17(14-8-6-13(7-9-14)11(2)3)15-12(4)19-20-16(15)18(21)22/h6-9,11,17H,5,10H2,1-4H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9198 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -4.25101	SlogP: 3.89222	Reactive groups: 0

Topological Properties
Globularity: 0.165168	Sterimol/B1: 2.23415	Sterimol/B2: 3.78139	Sterimol/B3: 3.85854
Sterimol/B4: 10.2493	Sterimol/L: 13.1436

Surface and Volume Properties
Accessible surface: 544.125	Positive charged surface: 368.036	Negative charged surface: 176.09	Volume: 306.25
Hydrophobic surface: 377.264	Hydrophilic surface: 166.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.