MMsINC Database Search


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MMsINC code: MMs02141196

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C1NN=C(C=C1Cc1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O/c1-14-4-8-16(9-5-14)19-13-17(20(24)22-21-19)12-15-6-10-18(11-7-15)23(2)3/h4-11,13H,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.617 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.964	SlogP: 3.06399	Reactive groups: 0

Topological Properties
Globularity: 0.0717688	Sterimol/B1: 2.64504	Sterimol/B2: 3.25392	Sterimol/B3: 4.40689
Sterimol/B4: 7.61165	Sterimol/L: 17.6917

Surface and Volume Properties
Accessible surface: 597.732	Positive charged surface: 399.657	Negative charged surface: 198.075	Volume: 326.625
Hydrophobic surface: 511.097	Hydrophilic surface: 86.635

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.