MMsINC Database Search


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MMsINC code: MMs02654447

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

o1nc(nc1C1CCCN(C1)C(=O)c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-15-9-11-17(12-10-15)21(25)24-13-5-8-18(14-24)20-22-19(23-26-20)16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1286 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.9541	SlogP: 4.06482	Reactive groups: 0

Topological Properties
Globularity: 0.0344023	Sterimol/B1: 3.39994	Sterimol/B2: 3.4683	Sterimol/B3: 3.69295
Sterimol/B4: 4.63948	Sterimol/L: 20.6859

Surface and Volume Properties
Accessible surface: 627.529	Positive charged surface: 372.781	Negative charged surface: 254.747	Volume: 338.75
Hydrophobic surface: 549.145	Hydrophilic surface: 78.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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.