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MMsINC code: MMs01083793

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3563 kcal/mol

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

Topological Properties
Globularity: 0.106086	Sterimol/B1: 3.24004	Sterimol/B2: 4.73323	Sterimol/B3: 4.7354
Sterimol/B4: 6.91026	Sterimol/L: 15.2895

Surface and Volume Properties
Accessible surface: 575.841	Positive charged surface: 336.027	Negative charged surface: 239.814	Volume: 312.625
Hydrophobic surface: 414.25	Hydrophilic surface: 161.591

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

MMs01083794
CHEMSTAR-ZINC03140802