MMsINC Database Search


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MMsINC code: MMs02228772

Type: Neutral
Formula: C₁₈H₂₄N₄O₄

SMILES:

O(Cc1c(n(C)c(C)c1COC(=O)NC)-c1ccc(N)cc1)C(=O)NC

InChI:

InChI=1/C18H24N4O4/c1-11-14(9-25-17(23)20-2)15(10-26-18(24)21-3)16(22(11)4)12-5-7-13(19)8-6-12/h5-8H,9-10,19H2,1-4H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6241 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -2.59746	SlogP: 3.18672	Reactive groups: 0

Topological Properties
Globularity: 0.090295	Sterimol/B1: 2.07835	Sterimol/B2: 3.50803	Sterimol/B3: 3.56827
Sterimol/B4: 11.2425	Sterimol/L: 16.922

Surface and Volume Properties
Accessible surface: 659.632	Positive charged surface: 504.506	Negative charged surface: 155.126	Volume: 346.5
Hydrophobic surface: 449.584	Hydrophilic surface: 210.048

Pharmacophoric Properties
Hydrogen bond donors: 3	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.