MMsINC Database Search


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MMsINC code: MMs03438666

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(N\N=C(/CC(C)C)\c1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H25N3O/c1-15(2)14-19(16-8-6-5-7-9-16)21-22-20(24)17-10-12-18(13-11-17)23(3)4/h5-13,15H,14H2,1-4H3,(H,22,24)/b21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.367 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -5.00393	SlogP: 3.9328	Reactive groups: 0

Topological Properties
Globularity: 0.0335093	Sterimol/B1: 3.22213	Sterimol/B2: 3.22475	Sterimol/B3: 3.45149
Sterimol/B4: 7.60541	Sterimol/L: 17.6021

Surface and Volume Properties
Accessible surface: 614.295	Positive charged surface: 414.066	Negative charged surface: 200.229	Volume: 341
Hydrophobic surface: 527.345	Hydrophilic surface: 86.95

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.