MMsINC Database Search


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MMsINC code: MMs02609298

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(Cc2cc(cc(c2)C)C)C(NC2CC2)=C1

InChI:

InChI=1/C17H21N3O2/c1-11-6-12(2)8-13(7-11)10-20-15(18-14-4-5-14)9-16(21)19(3)17(20)22/h6-9,14,18H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.711 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.59089	SlogP: 2.55724	Reactive groups: 0

Topological Properties
Globularity: 0.133546	Sterimol/B1: 3.45461	Sterimol/B2: 3.98798	Sterimol/B3: 5.95887
Sterimol/B4: 6.16679	Sterimol/L: 13.5223

Surface and Volume Properties
Accessible surface: 550.075	Positive charged surface: 362.119	Negative charged surface: 187.957	Volume: 300.125
Hydrophobic surface: 422.277	Hydrophilic surface: 127.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.