MMsINC Database Search


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MMsINC code: MMs02061135

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1CCN(CC1)c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C21H27N5O2/c1-28-18-6-4-17(5-7-18)16-21(27)26-14-12-25(13-15-26)20-9-8-19(22-23-20)24-10-2-3-11-24/h4-9H,2-3,10-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.494 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.24445	SlogP: 1.97667	Reactive groups: 0

Topological Properties
Globularity: 0.032477	Sterimol/B1: 3.04962	Sterimol/B2: 3.61629	Sterimol/B3: 4.02468
Sterimol/B4: 5.18445	Sterimol/L: 22.7731

Surface and Volume Properties
Accessible surface: 679.442	Positive charged surface: 517.797	Negative charged surface: 161.645	Volume: 374.625
Hydrophobic surface: 580.882	Hydrophilic surface: 98.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.