MMsINC Database Search


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MMsINC code: MMs00473278

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C21H22N4O2/c1-16(25-15-22-19-10-6-5-9-18(19)21(25)27)20(26)24-13-11-23(12-14-24)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.509 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.24612	SlogP: 2.5395	Reactive groups: 0

Topological Properties
Globularity: 0.0885228	Sterimol/B1: 2.14899	Sterimol/B2: 2.41681	Sterimol/B3: 5.24447
Sterimol/B4: 7.62892	Sterimol/L: 18.4342

Surface and Volume Properties
Accessible surface: 612.636	Positive charged surface: 386.711	Negative charged surface: 225.925	Volume: 350.125
Hydrophobic surface: 500.932	Hydrophilic surface: 111.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.