MMsINC Database Search


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MMsINC code: MMs00516717

Type: Neutral
Formula: C₂₃H₂₀N₂

SMILES:

n1c2c(c3CC(CCc3c1-c1cccnc1)C)c1c(cc2)cccc1

InChI:

InChI=1/C23H20N2/c1-15-8-10-19-20(13-15)22-18-7-3-2-5-16(18)9-11-21(22)25-23(19)17-6-4-12-24-14-17/h2-7,9,11-12,14-15H,8,10,13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.247 kcal/mol

Physical Properties
Molecular Weight: 324.427 g/mol	logS: -7.06635	SlogP: 5.57474	Reactive groups: 0

Topological Properties
Globularity: 0.0438996	Sterimol/B1: 2.22729	Sterimol/B2: 2.59054	Sterimol/B3: 3.36876
Sterimol/B4: 9.80651	Sterimol/L: 16.2444

Surface and Volume Properties
Accessible surface: 556.434	Positive charged surface: 359.1	Negative charged surface: 180.218	Volume: 328.875
Hydrophobic surface: 501.014	Hydrophilic surface: 55.42

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.