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MMsINC code: MMs01721681

Type: Ionized
Formula: C₂₃H₂₇N₄O₂+

SMILES:

O=C1N(CC(=O)N)C(=Nc2c1cccc2)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H26N4O2/c24-21(28)15-27-22(25-20-9-5-4-8-19(20)23(27)29)16-26-12-10-18(11-13-26)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H2,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8068 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.00905	SlogP: 1.19527	Reactive groups: 0

Topological Properties
Globularity: 0.0841136	Sterimol/B1: 2.26087	Sterimol/B2: 5.72855	Sterimol/B3: 5.8892
Sterimol/B4: 6.00248	Sterimol/L: 17.1273

Surface and Volume Properties
Accessible surface: 669.138	Positive charged surface: 452.744	Negative charged surface: 216.394	Volume: 393.125
Hydrophobic surface: 523.837	Hydrophilic surface: 145.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01721680
ENAMINE-ZINC07061076