MMsINC Database Search


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MMsINC code: MMs02930049

Type: Ionized
Formula: C₂₅H₃₁N₄O₂+

SMILES:

O(Cn1nc(cc1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)C)c1cc(ccc1C)C

InChI:

InChI=1/C25H30N4O2/c1-19-5-8-22(9-6-19)17-27-12-14-28(15-13-27)25(30)23-10-11-29(26-23)18-31-24-16-20(2)4-7-21(24)3/h4-11,16H,12-15,17-18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.03 kcal/mol

Physical Properties
Molecular Weight: 419.549 g/mol	logS: -4.35676	SlogP: 2.91856	Reactive groups: 0

Topological Properties
Globularity: 0.0466219	Sterimol/B1: 2.40385	Sterimol/B2: 4.3401	Sterimol/B3: 5.59935
Sterimol/B4: 7.19208	Sterimol/L: 22.4453

Surface and Volume Properties
Accessible surface: 777.015	Positive charged surface: 530.912	Negative charged surface: 246.104	Volume: 435.875
Hydrophobic surface: 684.813	Hydrophilic surface: 92.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02930048
PUBCHEM-ZINC02800055