MMsINC Database Search


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MMsINC code: MMs00999122

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(N(Cc1ccccc1)CCCC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O/c1-2-3-15-23(16-17-9-5-4-6-10-17)21(24)20-14-13-18-11-7-8-12-19(18)22-20/h4-14H,2-3,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.729 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.97858	SlogP: 4.9437	Reactive groups: 0

Topological Properties
Globularity: 0.107057	Sterimol/B1: 2.17003	Sterimol/B2: 3.00478	Sterimol/B3: 4.60349
Sterimol/B4: 9.27124	Sterimol/L: 15.5784

Surface and Volume Properties
Accessible surface: 568.349	Positive charged surface: 337.377	Negative charged surface: 225.565	Volume: 330.5
Hydrophobic surface: 505.685	Hydrophilic surface: 62.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.