MMsINC Database Search


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MMsINC code: MMs00494262

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

OC1(N(N=C(C1)C)C(=O)c1ccc(cc1)C(C)(C)C)c1cccnc1

InChI:

InChI=1/C20H23N3O2/c1-14-12-20(25,17-6-5-11-21-13-17)23(22-14)18(24)15-7-9-16(10-8-15)19(2,3)4/h5-11,13,25H,12H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.615 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.38394	SlogP: 3.7577	Reactive groups: 0

Topological Properties
Globularity: 0.0923344	Sterimol/B1: 2.20372	Sterimol/B2: 3.69584	Sterimol/B3: 4.67289
Sterimol/B4: 8.59821	Sterimol/L: 15.641

Surface and Volume Properties
Accessible surface: 595.74	Positive charged surface: 391.743	Negative charged surface: 203.997	Volume: 334.625
Hydrophobic surface: 468.84	Hydrophilic surface: 126.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.