MMsINC Database Search


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MMsINC code: MMs01129864

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)CCCCC)Cc1ccc(cc1)C

InChI:

InChI=1/C21H27N3O2/c1-3-4-5-6-20(25)24-12-11-18-17(14-24)21(26)23-19(22-18)13-16-9-7-15(2)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9266 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -5.13041	SlogP: 3.13249	Reactive groups: 0

Topological Properties
Globularity: 0.0646802	Sterimol/B1: 2.72411	Sterimol/B2: 4.66697	Sterimol/B3: 5.48735
Sterimol/B4: 5.87963	Sterimol/L: 20.3172

Surface and Volume Properties
Accessible surface: 663.937	Positive charged surface: 484.803	Negative charged surface: 179.134	Volume: 360.75
Hydrophobic surface: 534.01	Hydrophilic surface: 129.927

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.