MMsINC Database Search


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MMsINC code: MMs02614117

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

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

InChI:

InChI=1/C17H21N3O2/c1-5-6-18-15-10-16(21)19(4)17(22)20(15)11-14-8-12(2)7-13(3)9-14/h5,7-10,18H,1,6,11H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6374 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.53474	SlogP: 2.58084	Reactive groups: 0

Topological Properties
Globularity: 0.155429	Sterimol/B1: 2.25364	Sterimol/B2: 2.37375	Sterimol/B3: 5.31448
Sterimol/B4: 9.66401	Sterimol/L: 14.0631

Surface and Volume Properties
Accessible surface: 557.944	Positive charged surface: 360.877	Negative charged surface: 197.067	Volume: 302.375
Hydrophobic surface: 417.987	Hydrophilic surface: 139.957

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.