MMsINC Database Search


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MMsINC code: MMs02336041

Type: Neutral
Formula: C₂₁H₁₇N

SMILES:

[nH]1c2c(ccc(c2)C)c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H17N/c1-15-12-13-18-19(14-15)22-21(17-10-6-3-7-11-17)20(18)16-8-4-2-5-9-16/h2-14,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1415 kcal/mol

Physical Properties
Molecular Weight: 283.374 g/mol	logS: -6.97026	SlogP: 5.81032	Reactive groups: 0

Topological Properties
Globularity: 0.0760604	Sterimol/B1: 3.17711	Sterimol/B2: 3.71185	Sterimol/B3: 4.84618
Sterimol/B4: 6.59046	Sterimol/L: 14.5395

Surface and Volume Properties
Accessible surface: 537.337	Positive charged surface: 305.987	Negative charged surface: 227.425	Volume: 299.5
Hydrophobic surface: 515.576	Hydrophilic surface: 21.761

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