MMsINC Database Search


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MMsINC code: MMs00120483

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c2c(cccc2)c(cc1-n1nc(c2CC(Cc12)C(C)=C)C)C

InChI:

InChI=1/C20H21N3/c1-12(2)15-10-17-14(4)22-23(19(17)11-15)20-9-13(3)16-7-5-6-8-18(16)21-20/h5-9,15H,1,10-11H2,2-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.453 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -4.80773	SlogP: 4.32818	Reactive groups: 0

Topological Properties
Globularity: 0.0655425	Sterimol/B1: 2.84829	Sterimol/B2: 4.0691	Sterimol/B3: 4.32596
Sterimol/B4: 7.37668	Sterimol/L: 14.6259

Surface and Volume Properties
Accessible surface: 577.812	Positive charged surface: 365.035	Negative charged surface: 207.466	Volume: 316.875
Hydrophobic surface: 505.14	Hydrophilic surface: 72.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.