MMsINC Database Search


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MMsINC code: MMs00851605

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N(CC)c1cc(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H21N5/c1-4-25(17-9-5-7-15(2)11-17)20-19-13-24-26(21(19)23-14-22-20)18-10-6-8-16(3)12-18/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.244 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.39041	SlogP: 4.59034	Reactive groups: 0

Topological Properties
Globularity: 0.101325	Sterimol/B1: 2.37349	Sterimol/B2: 3.81264	Sterimol/B3: 4.97031
Sterimol/B4: 8.73684	Sterimol/L: 16.619

Surface and Volume Properties
Accessible surface: 623.418	Positive charged surface: 402.388	Negative charged surface: 219.541	Volume: 347
Hydrophobic surface: 541.704	Hydrophilic surface: 81.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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.