MMsINC Database Search


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MMsINC code: MMs02697498

Type: Neutral
Formula: C₂₁H₂₁N₃

SMILES:

n1c2c(n(CC(C)C)c1Nc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C21H21N3/c1-15(2)14-24-20-13-6-5-11-19(20)23-21(24)22-18-12-7-9-16-8-3-4-10-17(16)18/h3-13,15H,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3498 kcal/mol

Physical Properties
Molecular Weight: 315.42 g/mol	logS: -6.52928	SlogP: 5.8555	Reactive groups: 0

Topological Properties
Globularity: 0.0564895	Sterimol/B1: 2.44771	Sterimol/B2: 3.62085	Sterimol/B3: 4.40511
Sterimol/B4: 7.76661	Sterimol/L: 15.6041

Surface and Volume Properties
Accessible surface: 574.158	Positive charged surface: 331.229	Negative charged surface: 231.953	Volume: 324.5
Hydrophobic surface: 516.632	Hydrophilic surface: 57.526

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.