MMsINC Database Search


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MMsINC code: MMs00871564

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)CCCC)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-2-3-7-16-10-12-17(13-11-16)25-20-19-14-24-26(21(19)23-15-22-20)18-8-5-4-6-9-18/h4-6,8-15H,2-3,7H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9597 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -7.00399	SlogP: 4.90167	Reactive groups: 0

Topological Properties
Globularity: 0.0208754	Sterimol/B1: 2.26585	Sterimol/B2: 3.84403	Sterimol/B3: 4.5445
Sterimol/B4: 4.98422	Sterimol/L: 21.7702

Surface and Volume Properties
Accessible surface: 644.993	Positive charged surface: 427.437	Negative charged surface: 212.718	Volume: 346.625
Hydrophobic surface: 545.41	Hydrophilic surface: 99.583

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.