MMsINC Database Search


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MMsINC code: MMs02846075

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1(c2c(cc(cc2)\C=N\NCCCC)c2c1cccc2)C

InChI:

InChI=1/C18H21N3/c1-3-4-11-19-20-13-14-9-10-18-16(12-14)15-7-5-6-8-17(15)21(18)2/h5-10,12-13,19H,3-4,11H2,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6506 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -4.25784	SlogP: 4.4143	Reactive groups: 0

Topological Properties
Globularity: 0.00705571	Sterimol/B1: 2.3763	Sterimol/B2: 2.51265	Sterimol/B3: 4.58945
Sterimol/B4: 5.19733	Sterimol/L: 20.0127

Surface and Volume Properties
Accessible surface: 581.652	Positive charged surface: 397.974	Negative charged surface: 171.755	Volume: 301.5
Hydrophobic surface: 515.088	Hydrophilic surface: 66.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.