MMsINC Database Search


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MMsINC code: MMs00093304

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

OC(C(=O)NNc1ncccc1)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O2/c1-15-6-10-17(11-7-15)21(26,18-12-8-16(2)9-13-18)20(25)24-23-19-5-3-4-14-22-19/h3-14,26H,1-2H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.213 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.61848	SlogP: 3.38914	Reactive groups: 0

Topological Properties
Globularity: 0.127306	Sterimol/B1: 1.9839	Sterimol/B2: 3.27075	Sterimol/B3: 4.32833
Sterimol/B4: 10.898	Sterimol/L: 16.8645

Surface and Volume Properties
Accessible surface: 640.623	Positive charged surface: 387.27	Negative charged surface: 253.352	Volume: 344.5
Hydrophobic surface: 552.036	Hydrophilic surface: 88.587

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.