MMsINC Database Search


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MMsINC code: MMs01305694

Type: Neutral
Formula: C₂₁H₂₄N₂

SMILES:

N(=C\C=C/1\N(c2c(cccc2)C\1(C)C)C)/c1ccc(cc1C)C

InChI:

InChI=1/C21H24N2/c1-15-10-11-18(16(2)14-15)22-13-12-20-21(3,4)17-8-6-7-9-19(17)23(20)5/h6-14H,1-5H3/b20-12+,22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.529 kcal/mol

Physical Properties
Molecular Weight: 304.437 g/mol	logS: -5.05664	SlogP: 5.31724	Reactive groups: 0

Topological Properties
Globularity: 0.0562594	Sterimol/B1: 2.79591	Sterimol/B2: 3.22021	Sterimol/B3: 3.9097
Sterimol/B4: 6.35934	Sterimol/L: 17.516

Surface and Volume Properties
Accessible surface: 593.738	Positive charged surface: 378.397	Negative charged surface: 215.34	Volume: 330.5
Hydrophobic surface: 549.546	Hydrophilic surface: 44.192

Pharmacophoric Properties
Hydrogen bond donors: 0	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.