MMsINC Database Search


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MMsINC code: MMs00340955

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NCCCNC(=O)c1cccnc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21N3O2/c1-13-6-7-15(11-14(13)2)17(22)20-9-4-10-21-18(23)16-5-3-8-19-12-16/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5682 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.36295	SlogP: 2.24834	Reactive groups: 0

Topological Properties
Globularity: 0.00592784	Sterimol/B1: 2.37705	Sterimol/B2: 2.43008	Sterimol/B3: 2.51196
Sterimol/B4: 6.05165	Sterimol/L: 20.5581

Surface and Volume Properties
Accessible surface: 610.28	Positive charged surface: 403.813	Negative charged surface: 206.467	Volume: 312.625
Hydrophobic surface: 507.809	Hydrophilic surface: 102.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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.