MMsINC Database Search


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MMsINC code: MMs00539288

Type: Neutral
Formula: C₂₄H₂₁N

SMILES:

n1c2c(c3c(CC(CC3)C)c1-c1ccccc1)c1c(cc2)cccc1

InChI:

InChI=1/C24H21N/c1-16-11-13-20-21(15-16)24(18-8-3-2-4-9-18)25-22-14-12-17-7-5-6-10-19(17)23(20)22/h2-10,12,14,16H,11,13,15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.662 kcal/mol

Physical Properties
Molecular Weight: 323.439 g/mol	logS: -8.32449	SlogP: 6.17974	Reactive groups: 0

Topological Properties
Globularity: 0.0439607	Sterimol/B1: 2.45976	Sterimol/B2: 2.81553	Sterimol/B3: 3.16832
Sterimol/B4: 9.20967	Sterimol/L: 16.1622

Surface and Volume Properties
Accessible surface: 562.872	Positive charged surface: 336.438	Negative charged surface: 210.799	Volume: 334.125
Hydrophobic surface: 526.118	Hydrophilic surface: 36.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.