MMsINC Database Search


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MMsINC code: MMs01014434

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(NC(CCc1ccccc1)C)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C18H23N3O/c1-13(11-12-14-7-3-2-4-8-14)19-18(22)17-15-9-5-6-10-16(15)20-21-17/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,19,22)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6802 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.56713	SlogP: 3.03951	Reactive groups: 0

Topological Properties
Globularity: 0.0624975	Sterimol/B1: 2.24678	Sterimol/B2: 2.48982	Sterimol/B3: 5.01168
Sterimol/B4: 7.45579	Sterimol/L: 17.78

Surface and Volume Properties
Accessible surface: 580.815	Positive charged surface: 406.97	Negative charged surface: 173.845	Volume: 304.125
Hydrophobic surface: 464.171	Hydrophilic surface: 116.644

Pharmacophoric Properties
Hydrogen bond donors: 3	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.