MMsINC Database Search


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MMsINC code: MMs02697060

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1Nc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C22H21N3/c1-2-17-12-14-19(15-13-17)23-22-24-20-10-6-7-11-21(20)25(22)16-18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7498 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -6.67769	SlogP: 5.65697	Reactive groups: 0

Topological Properties
Globularity: 0.0945945	Sterimol/B1: 2.62085	Sterimol/B2: 5.09612	Sterimol/B3: 5.28222
Sterimol/B4: 7.09898	Sterimol/L: 15.7298

Surface and Volume Properties
Accessible surface: 608.424	Positive charged surface: 360.165	Negative charged surface: 248.26	Volume: 342.375
Hydrophobic surface: 549.304	Hydrophilic surface: 59.12

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.