MMsINC Database Search


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MMsINC code: MMs01037795

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C(Nc1cc(cc(c1)C)C)N1CCN(CC1)c1nccnc1

InChI:

InChI=1/C17H21N5O/c1-13-9-14(2)11-15(10-13)20-17(23)22-7-5-21(6-8-22)16-12-18-3-4-19-16/h3-4,9-12H,5-8H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.807 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -1.93561	SlogP: 2.44754	Reactive groups: 0

Topological Properties
Globularity: 0.0532873	Sterimol/B1: 2.23314	Sterimol/B2: 3.36387	Sterimol/B3: 4.38
Sterimol/B4: 7.28208	Sterimol/L: 17.4181

Surface and Volume Properties
Accessible surface: 576.782	Positive charged surface: 444.589	Negative charged surface: 132.194	Volume: 306
Hydrophobic surface: 504.323	Hydrophilic surface: 72.459

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.