MMsINC Database Search


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MMsINC code: MMs00991418

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1

InChI:

InChI=1/C21H21N3O3/c1-27-16-7-5-6-14(12-16)20(25)22-15-9-10-18-17(13-15)21(26)24-11-4-2-3-8-19(24)23-18/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8799 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.7419	SlogP: 4.0073	Reactive groups: 0

Topological Properties
Globularity: 0.0232366	Sterimol/B1: 2.43052	Sterimol/B2: 2.70016	Sterimol/B3: 3.49504
Sterimol/B4: 7.16603	Sterimol/L: 19.1614

Surface and Volume Properties
Accessible surface: 621.464	Positive charged surface: 416.834	Negative charged surface: 204.63	Volume: 345
Hydrophobic surface: 525.375	Hydrophilic surface: 96.089

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