MMsINC Database Search


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MMsINC code: MMs00643256

Type: Ionized
Formula: C₂₆H₃₂N₃+

SMILES:

[NH+](Cc1cc2c3c(n(c2cc1)CC)cccc3)(Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C26H31N3/c1-4-29-25-13-9-8-12-23(25)24-18-22(14-15-26(24)29)20-28(17-16-27(2)3)19-21-10-6-5-7-11-21/h5-15,18H,4,16-17,19-20H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7104 kcal/mol

Physical Properties
Molecular Weight: 386.563 g/mol	logS: -5.25553	SlogP: 4.7603	Reactive groups: 0

Topological Properties
Globularity: 0.176672	Sterimol/B1: 2.1557	Sterimol/B2: 4.27261	Sterimol/B3: 6.94426
Sterimol/B4: 8.90201	Sterimol/L: 15.9102

Surface and Volume Properties
Accessible surface: 726.564	Positive charged surface: 492.674	Negative charged surface: 221.969	Volume: 426.875
Hydrophobic surface: 688.637	Hydrophilic surface: 37.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00643254
CHEMBRIDGE-ZINC00753372