MMsINC Database Search


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MMsINC code: MMs02865195

Type: Neutral
Formula: C₁₄H₂₂N₄O₄

SMILES:

OC(O)(C(NC(=O)CNC(=O)CN)Cc1ccccc1)CN

InChI:

InChI=1/C14H22N4O4/c15-7-12(19)17-8-13(20)18-11(14(21,22)9-16)6-10-4-2-1-3-5-10/h1-5,11,21-22H,6-9,15-16H2,(H,17,19)(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1914 kcal/mol

Physical Properties
Molecular Weight: 310.354 g/mol	logS: -0.79865	SlogP: -2.57163	Reactive groups: 0

Topological Properties
Globularity: 0.127035	Sterimol/B1: 2.56311	Sterimol/B2: 3.59045	Sterimol/B3: 3.63443
Sterimol/B4: 9.43474	Sterimol/L: 14.5012

Surface and Volume Properties
Accessible surface: 558.694	Positive charged surface: 398.053	Negative charged surface: 160.641	Volume: 295.25
Hydrophobic surface: 303.118	Hydrophilic surface: 255.576

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02865196
PUBCHEM-ZINC02046949