MMsINC Database Search


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MMsINC code: MMs00084737

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N1CCCCCC1)Cc1ccccc1

InChI:

InChI=1/C18H21N5/c1-2-7-11-22(10-6-1)17-16-12-21-23(18(16)20-14-19-17)13-15-8-4-3-5-9-15/h3-5,8-9,12,14H,1-2,6-7,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.724 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.19146	SlogP: 3.5214	Reactive groups: 0

Topological Properties
Globularity: 0.0868871	Sterimol/B1: 2.36214	Sterimol/B2: 3.52129	Sterimol/B3: 5.75049
Sterimol/B4: 5.91588	Sterimol/L: 15.6812

Surface and Volume Properties
Accessible surface: 549.927	Positive charged surface: 405.903	Negative charged surface: 140.633	Volume: 306.875
Hydrophobic surface: 467.023	Hydrophilic surface: 82.904

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.