MMsINC Database Search


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MMsINC code: MMs00482990

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)c1ccccc1)CCCCN

InChI:

InChI=1/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.208 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -1.99609	SlogP: 0.1148	Reactive groups: 0

Topological Properties
Globularity: 0.0507836	Sterimol/B1: 2.97566	Sterimol/B2: 4.44062	Sterimol/B3: 4.72143
Sterimol/B4: 6.78974	Sterimol/L: 18.2947

Surface and Volume Properties
Accessible surface: 599.078	Positive charged surface: 391.467	Negative charged surface: 207.611	Volume: 294.125
Hydrophobic surface: 360.836	Hydrophilic surface: 238.242

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.