MMsINC Database Search


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MMsINC code: MMs00263752

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)CCCC

InChI:

InChI=1/C21H26N2O/c1-3-4-14-21(24)23-16(2)15-19(18-12-8-9-13-20(18)23)22-17-10-6-5-7-11-17/h5-13,16,19,22H,3-4,14-15H2,1-2H3/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.983 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.96273	SlogP: 5.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0671216	Sterimol/B1: 3.44423	Sterimol/B2: 4.01563	Sterimol/B3: 4.63359
Sterimol/B4: 6.08278	Sterimol/L: 18.7345

Surface and Volume Properties
Accessible surface: 596.635	Positive charged surface: 386.659	Negative charged surface: 209.976	Volume: 338.5
Hydrophobic surface: 518.466	Hydrophilic surface: 78.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.