MMsINC Database Search


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MMsINC code: MMs00381112

Type: Neutral
Formula: C₂₃H₃₀N₆

SMILES:

n1nnn(C(C)(C)C)c1CN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H30N6/c1-23(2,3)29-21(24-25-26-29)18-27-14-16-28(17-15-27)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,22H,14-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.631 kcal/mol

Physical Properties
Molecular Weight: 390.535 g/mol	logS: -3.4969	SlogP: 4.0087	Reactive groups: 0

Topological Properties
Globularity: 0.108193	Sterimol/B1: 2.86071	Sterimol/B2: 4.95209	Sterimol/B3: 5.09454
Sterimol/B4: 6.73847	Sterimol/L: 15.5388

Surface and Volume Properties
Accessible surface: 659.006	Positive charged surface: 408.715	Negative charged surface: 216.667	Volume: 399.125
Hydrophobic surface: 577.126	Hydrophilic surface: 81.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00381114
ASINEX-ZINC04850101