MMsINC Database Search


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MMsINC code: MMs01083938

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

Oc1ccc(cc1)CC[NH2+]CC(=O)Nc1c2CCN(c2nc2c1cccc2)C

InChI:

InChI=1/C22H24N4O2/c1-26-13-11-18-21(17-4-2-3-5-19(17)24-22(18)26)25-20(28)14-23-12-10-15-6-8-16(27)9-7-15/h2-9,23,27H,10-14H2,1H3,(H,24,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3313 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -3.80802	SlogP: 1.67724	Reactive groups: 0

Topological Properties
Globularity: 0.0203254	Sterimol/B1: 3.08399	Sterimol/B2: 3.34883	Sterimol/B3: 3.57062
Sterimol/B4: 8.04216	Sterimol/L: 20.8671

Surface and Volume Properties
Accessible surface: 691.592	Positive charged surface: 493.67	Negative charged surface: 192.51	Volume: 375.75
Hydrophobic surface: 549.431	Hydrophilic surface: 142.161

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01083937
CHEMSTAR-ZINC03143996