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MMsINC code: MMs01093020

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NC(Cc1ccccc1)C(=O)N)C(N)Cc1ccccc1

InChI:

InChI=1/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0768 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.39177	SlogP: 0.76914	Reactive groups: 0

Topological Properties
Globularity: 0.113794	Sterimol/B1: 3.38195	Sterimol/B2: 4.11593	Sterimol/B3: 5.59554
Sterimol/B4: 5.68533	Sterimol/L: 14.5906

Surface and Volume Properties
Accessible surface: 568.036	Positive charged surface: 336.24	Negative charged surface: 231.796	Volume: 312.375
Hydrophobic surface: 399.338	Hydrophilic surface: 168.698

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

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

MMs01093021
CHEMSTAR-ZINC04064853