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MMsINC code: MMs01194445

Type: Ionized
Formula: C₂₂H₃₄N₅O₂+

SMILES:

O1CC[NH+](CC1)CCN(Cc1nccn1Cc1ccccc1C)C(=O)NC(C)C

InChI:

InChI=1/C22H33N5O2/c1-18(2)24-22(28)27(11-10-25-12-14-29-15-13-25)17-21-23-8-9-26(21)16-20-7-5-4-6-19(20)3/h4-9,18H,10-17H2,1-3H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2612 kcal/mol

Physical Properties
Molecular Weight: 400.547 g/mol	logS: -2.65751	SlogP: 1.60772	Reactive groups: 0

Topological Properties
Globularity: 0.182408	Sterimol/B1: 3.14146	Sterimol/B2: 4.57992	Sterimol/B3: 6.59406
Sterimol/B4: 10.2768	Sterimol/L: 15.9809

Surface and Volume Properties
Accessible surface: 716.49	Positive charged surface: 540.068	Negative charged surface: 176.422	Volume: 419
Hydrophobic surface: 588.845	Hydrophilic surface: 127.645

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:

MMs01194444
COMGENEX-ZINC06723701