MMsINC Database Search


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MMsINC code: MMs01424410

Type: Neutral
Formula: C₂₁H₂₆N₄O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)Nc1ccc(N(C(C)C)CC)cc1

InChI:

InChI=1/C21H26N4O4/c1-4-25(14(2)3)18-11-9-16(10-12-18)23-19(26)13-29-20(27)15-5-7-17(8-6-15)24-21(22)28/h5-12,14H,4,13H2,1-3H3,(H,23,26)(H3,22,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.716 kcal/mol

Physical Properties
Molecular Weight: 398.463 g/mol	logS: -4.82138	SlogP: 3.2074	Reactive groups: 0

Topological Properties
Globularity: 0.0241844	Sterimol/B1: 2.15604	Sterimol/B2: 2.56591	Sterimol/B3: 5.6481
Sterimol/B4: 7.39122	Sterimol/L: 22.4776

Surface and Volume Properties
Accessible surface: 702.972	Positive charged surface: 461.977	Negative charged surface: 240.995	Volume: 381.625
Hydrophobic surface: 425.288	Hydrophilic surface: 277.684

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.