MMsINC Database Search


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MMsINC code: MMs00396772

Type: Neutral
Formula: C₁₄H₂₅N₃O₂

SMILES:

O=C(NC1CCCCC1)C(=O)NCC1CCNCC1

InChI:

InChI=1/C14H25N3O2/c18-13(16-10-11-6-8-15-9-7-11)14(19)17-12-4-2-1-3-5-12/h11-12,15H,1-10H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8737 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -1.80247	SlogP: 0.5511	Reactive groups: 0

Topological Properties
Globularity: 0.0491581	Sterimol/B1: 3.31943	Sterimol/B2: 3.54182	Sterimol/B3: 3.92807
Sterimol/B4: 4.1735	Sterimol/L: 17.4344

Surface and Volume Properties
Accessible surface: 532.633	Positive charged surface: 428.582	Negative charged surface: 104.052	Volume: 269.5
Hydrophobic surface: 412.16	Hydrophilic surface: 120.473

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

MMs00396773
ASINEX-ZINC04893312