MMsINC Database Search


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MMsINC code: MMs00245988

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)C(CC)CC)C1CCCC1

InChI:

InChI=1/C20H27N3O2/c1-3-14(4-2)20(25)23(15-9-5-6-10-15)13-18-21-17-12-8-7-11-16(17)19(24)22-18/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.129 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -4.65529	SlogP: 3.6674	Reactive groups: 0

Topological Properties
Globularity: 0.212655	Sterimol/B1: 2.52933	Sterimol/B2: 3.96674	Sterimol/B3: 4.36057
Sterimol/B4: 8.95713	Sterimol/L: 14.222

Surface and Volume Properties
Accessible surface: 559.259	Positive charged surface: 367.97	Negative charged surface: 191.29	Volume: 346.375
Hydrophobic surface: 428.739	Hydrophilic surface: 130.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.