MMsINC Database Search


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MMsINC code: MMs01144590

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

o1nc(nc1-c1ccc(cc1)C)CC(=O)N1CC(N(CC1)C(=O)CCCC)C

InChI:

InChI=1/C21H28N4O3/c1-4-5-6-19(26)25-12-11-24(14-16(25)3)20(27)13-18-22-21(28-23-18)17-9-7-15(2)8-10-17/h7-10,16H,4-6,11-14H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.285 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -5.54146	SlogP: 2.83699	Reactive groups: 0

Topological Properties
Globularity: 0.0462316	Sterimol/B1: 2.49903	Sterimol/B2: 3.5576	Sterimol/B3: 5.17172
Sterimol/B4: 6.47891	Sterimol/L: 23.3189

Surface and Volume Properties
Accessible surface: 705.322	Positive charged surface: 484.532	Negative charged surface: 220.791	Volume: 380.5
Hydrophobic surface: 564.159	Hydrophilic surface: 141.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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.